期刊
JOURNAL OF PHYSICS-CONDENSED MATTER
卷 29, 期 39, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/1361-648X/aa7dca
关键词
phonons; DFT; thermodynamic properties; quasi-harmonic approximation
资金
- European Union [H2020-EINFRA-2015-1, 676598]
We report first-principles phonon frequencies and anharmonic thermodynamic properties of h.c.p. Os and Ru calculated within the quasi-harmonic approximation, including Gruneisen parameters, temperature-dependent lattice parameters, thermal expansion, and isobaric heat capacity. We discuss the differences between a full treatment of anisotropy and a simplified approach with a constant c/a ratio. The results are systematically compared with the available theoretical and experimental data and an overall satisfactory agreement is obtained.
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